ChemSpider 2D Image | MFCD00009153 | C14H22O8

MFCD00009153

  • Molecular FormulaC14H22O8
  • Average mass318.320 Da
  • Monoisotopic mass318.131470 Da
  • ChemSpider ID71422

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,1,2,2-Éthanetétracarboxylate de tétraéthyle [French] [ACD/IUPAC Name]
1,1,2,2-Ethanetetracarboxylic acid, tetraethyl ester [ACD/Index Name]
1,1,2,2-Tetracarbethoxyethane
1,1,2,2-Tetraethyl 1,1,2,2-ethanetetracarboxylate
211-180-7 [EINECS]
632-56-4 [RN]
MFCD00009153
Tetraethyl 1,1,2,2-ethanetetracarboxylate [ACD/IUPAC Name]
tetraethyl ethane-1,1,2,2-tetracarboxylate
Tetraethyl-1,1,2,2-ethantetracarboxylat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1805842 [DBID]
131881_ALDRICH [DBID]
AI3-11223 [DBID]
AI3-14796 [DBID]
AIDS159803 [DBID]
AIDS-159803 [DBID]
NSC 2203 [DBID]
NSC 693435 [DBID]
NSC2203 [DBID]
NSC693435 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 379.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 163.6±26.5 °C
Index of Refraction: 1.451
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.53
ACD/KOC (pH 5.5): 259.26
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.52
ACD/KOC (pH 7.4): 259.09
Polar Surface Area: 105 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 274.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-005  (Modified Grain method)
    MP  (exp database):  77 deg C
    Subcooled liquid VP: 0.000246 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  738.5
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3671.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.481E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -9.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2927
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0566  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3043  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2380
   Biowin6 (MITI Non-Linear Model):   0.9911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9775
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0328 Pa (0.000246 mm Hg)
  Log Koa (Koawin est  ): 10.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E-005 
       Octanol/air (Koa) model:  0.0123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00329 
       Mackay model           :  0.00726 
       Octanol/air (Koa) model:  0.495 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1053 E-12 cm3/molecule-sec
      Half-Life =     1.505 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00528 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3593
      Log Koc:  3.555 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.300E-004  L/mol-sec
  Kb Half-Life at pH 8:     168.979  years  
  Kb Half-Life at pH 7:    1689.787  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.304 (BCF = 2.012)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.07E+008  hours   (4.46E+006 days)
    Half-Life from Model Lake : 1.168E+009  hours   (4.865E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000213        36.1         1000       
   Water     31.6            360          1000       
   Soil      68.3            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 632 hr

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